Resmethrin_RS_CONF77_gas

Title:	Resmethrin_RS_CONF77_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/404877
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C22H26O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

51
Resmethrin_RS_CONF77_gas
O	2.189948	2.077154	0.363684
O	1.639028	0.151404	1.355370
O	-1.710835	2.385060	-1.606723
C	4.362689	-0.945410	0.385541
C	3.495575	-1.024653	-0.824329
C	3.591300	0.285296	-0.034482
C	4.007858	-1.710183	1.637612
C	5.854269	-0.864917	0.151906
C	2.241421	-1.816042	-0.855331
C	2.383250	0.784410	0.655120
C	1.184585	-1.530749	-1.615351
C	-0.052039	-2.373696	-1.577361
C	1.116555	-0.342316	-2.522999
C	0.988373	2.683512	0.844676
C	-0.198699	2.327992	0.017181
C	-1.128619	1.255788	0.207367
C	-0.611418	2.970278	-1.101293
C	-2.026413	1.342850	-0.802515
C	-3.221259	0.538822	-1.185758
C	-3.736571	-0.300191	-0.046687
C	-4.300135	0.308104	1.072091
C	-3.668773	-1.686610	-0.086790
C	-4.782059	-0.452578	2.123915
C	-4.147803	-2.453540	0.966946
C	-4.706064	-1.838399	2.074934
H	4.020782	-0.974634	-1.775067
H	4.174823	1.066544	-0.508175
H	4.441067	-1.224653	2.513521
H	2.939468	-1.794458	1.806866
H	4.427229	-2.716784	1.579790
H	6.353646	-0.357687	0.979286
H	6.283556	-1.864894	0.066329
H	6.097552	-0.323678	-0.763742
H	2.193921	-2.688371	-0.211746
H	-0.327886	-2.726320	-2.574551
H	-0.893827	-1.786671	-1.200267
H	0.062757	-3.242018	-0.929831
H	0.279171	0.301152	-2.243409
H	0.944162	-0.652424	-3.556998
H	2.017991	0.266442	-2.500848
H	1.182721	3.754306	0.788583
H	0.820156	2.426515	1.891694
H	-1.117212	0.521164	0.995197
H	-0.234052	3.832050	-1.628575
H	-2.982658	-0.103543	-2.039945
H	-4.009799	1.214084	-1.532766
H	-4.356469	1.389123	1.120174
H	-3.238706	-2.176725	-0.952023
H	-5.218712	0.035884	2.985206
H	-4.083810	-3.532626	0.918544
H	-5.081138	-2.433077	2.897383

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	C10	1.339212
O1	C14	1.429268
O2	C10	1.202045
O3	C17	1.344120
O3	C18	1.353714
C4	C8	1.511911
C4	C7	1.509458
C4	C5	1.490621
C4	C6	1.511985
C5	H26	1.087312
C5	C9	1.483294
C5	C6	1.532641
C6	C10	1.477853
C6	H27	1.084081
C7	H29	1.084991
C7	H28	1.091158
C7	H30	1.091999
C8	H32	1.091588
C8	H33	1.091118
C8	H31	1.091429
C9	C11	1.332638
C9	H34	1.085088
C11	C13	1.496939
C11	C12	1.497078
C12	H35	1.093080
C12	H37	1.089246
C12	H36	1.093346
C13	H38	1.092444
C13	H39	1.093179
C13	H40	1.087963
C14	H41	1.089733
C14	H42	1.091142
C14	C15	1.490061
C15	C16	1.431972
C15	C17	1.354198
C16	H43	1.077255
C16	C18	1.354059
C17	H44	1.078463
C18	C19	1.490300
C19	H45	1.095079
C19	H46	1.094618
C19	C20	1.505647
C20	C22	1.388655
C20	C21	1.392584
C21	H47	1.083553
C21	C23	1.384638
C22	H48	1.083420
C22	C24	1.388528
C23	C25	1.388767
C23	H49	1.082166
C24	C25	1.384807
C24	H50	1.082065
C25	H51	1.082010

Total SCF energy

	Value	Units
Total Energy	-1079.72804438	Eh
Nuclear Repulsion	2212.97942644	Eh
Electronic Energy	-3292.70747081	Eh
One Electron Energy	-5864.57186771	Eh
Two Electron Energy	2571.86439690	Eh
Potential Energy	-2154.63969729	Eh
Kinetic Energy	1074.91165291	Eh
Virial Ratio	2.00448073
Dispersion correction	-0.028011229	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.20993	-13.12374	0.08618
y	-12.99691	13.21482	0.21791
z	-3.03468	2.76291	-0.27177
μ [Debye]			0.91211

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.72804438	Eh
Final Single Point Energy	-1079.75605561
Nuclear Repulsion	2212.97942644	Eh
Dispersion correction	-0.028011229	Eh

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